MMsINC Database Search


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MMsINC code: MMs01006044

Type: Neutral
Formula: C₂₁H₂₀ClN₅O

SMILES:

Clc1ccccc1CNC(=O)CCC=1C(=Nc2n(nc3ncccc23)C=1C)C

InChI:

InChI=1/C21H20ClN5O/c1-13-16(9-10-19(28)24-12-15-6-3-4-8-18(15)22)14(2)27-21(25-13)17-7-5-11-23-20(17)26-27/h3-8,11H,9-10,12H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0262 kcal/mol

Physical Properties
Molecular Weight: 393.878 g/mol	logS: -5.49055	SlogP: 4.7847	Reactive groups: 0

Topological Properties
Globularity: 0.0751596	Sterimol/B1: 2.33177	Sterimol/B2: 3.8992	Sterimol/B3: 4.48803
Sterimol/B4: 7.61745	Sterimol/L: 19.8794

Surface and Volume Properties
Accessible surface: 665.462	Positive charged surface: 365.073	Negative charged surface: 294.301	Volume: 369
Hydrophobic surface: 554.258	Hydrophilic surface: 111.204

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.